7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one

C25H28N4O4S — CID 3243065

IUPAC7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1
InChIInChI=1S/C25H28N4O4S/c1-16-5-6-17(2)20(12-16)27-8-10-28(11-9-27)23(30)4-3-7-29-24(31)18-13-21-22(33-15-32-21)14-19(18)26-25(29)34/h5-6,12-14H,3-4,7-11,15H2,1-2H3,(H,26,34)
InChIKeyCOLKKSSIWGXVIR-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.53
Rot. Bonds5

About 7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one

7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 3243065) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID3243065
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1
InChIInChI=1S/C25H28N4O4S/c1-16-5-6-17(2)20(12-16)27-8-10-28(11-9-27)23(30)4-3-7-29-24(31)18-13-21-22(33-15-32-21)14-19(18)26-25(29)34/h5-6,12-14H,3-4,7-11,15H2,1-2H3,(H,26,34)
InChIKeyCOLKKSSIWGXVIR-UHFFFAOYSA-N
XLogP3.53
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one with MolForge

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Related Compounds

7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 18592752
7-[6-oxo-6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 4076922
1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide
CID 4243325
7-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 3244545
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 46369846
N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 5206475
diethyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
CID 5063136
3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 16811812
N-cyclopropyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 4306780
benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
CID 4661460
methyl 3-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585797
ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate
CID 46370258

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 3243065) is 7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one is Cc1ccc(C)c(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1.
What is the InChIKey of 7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is COLKKSSIWGXVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-16-5-6-17(2)20(12-16)27-8-10-28(11-9-27)23(30)4-3-7-29-24(31)18-13-21-22(33-15-32-21)14-19(18)26-25(29)34/h5-6,12-14H,3-4,7-11,15H2,1-2H3,(H,26,34).
What are the key properties of 7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 480.59 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 3243065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).